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Nature of nitrogen-doped anatase TiO₂ and the origin of its visible-light activity

Lookup NU author(s): Dr James DawsonORCiD

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Abstract

© 2015 American Chemical Society.Nitrogen doped anatase TiO2 is studied using hybrid density functional theory (DFT) calculations. It is shown that under typical experimental conditions nitrogen prefers to substitute at a Ti-site and bond to two or three neighboring oxygen ions, forming nitrite or nitrate molecules. This leaves one Ti-vacancy and under-coordinated oxygen ions that produce a large electron density of states at the valence band edge, with localized characters slightly extending into the pristine TiO2 band gap, due to an altered local electrostatic potential and orbital interactions. We suggest that this large electronic density of states at the valence band edge is responsible for the enhanced subgap tail absorption observed in N-doped anatase TiO2 and hence the visible-light photocatalytic activity.

Publication metadata

Author(s): Chen H, Dawson JA

Publication type: Article

Publication status: Published

Journal: Journal of Physical Chemistry C

Year: 2015

Volume: 119

Issue: 28

Pages: 15890-15895

Print publication date: 16/07/2015

Online publication date: 06/07/2015

Acceptance date: 17/06/2015

ISSN (print): 1932-7447

ISSN (electronic): 1932-7455

Publisher: American Chemical Society

URL: https://doi.org/10.1021/acs.jpcc.5b03587

DOI: 10.1021/acs.jpcc.5b03587

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